Purine carbon-8 substituent as probe of the electronic structures of adenine and guanine. Computational study

1974 ◽  
Vol 96 (18) ◽  
pp. 5911-5917 ◽  
Author(s):  
Frank Jordan
Keyword(s):  
Electronic Structures ◽  
Computational Study

Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2′:6′,2″-Terpyridine, 2,2′-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study

2015 ◽  
Vol 54 (24) ◽  
pp. 12002-12018 ◽  
Author(s):  
Jason England ◽  
Eckhard Bill ◽  
Thomas Weyhermüller ◽  
Frank Neese ◽  
Mihail Atanasov ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Computational Study

Unveiling the electronic structures and ligation effect of the superatom–polymeric zirconium oxide clusters: a computational study

2019 ◽  
Vol 21 (27) ◽  
pp. 14865-14872 ◽  
Author(s):  
Jing Wang ◽  
Yang Zhao ◽  
Jun Li ◽  
Hai-Cai Huang ◽  
Jing Chen ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Zirconium Oxide ◽  
Computational Study

DFT calculations reveal the electronic structures and ligation-induced superalkali characteristics of superatom–polymeric zirconium oxide clusters.

The effect of the aliphatic carboxylate linkers on the electronic structures, chemical bonding and optical properties of the uranium-based metal–organic frameworks

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26735-26748 ◽  
Author(s):  
Saumitra Saha ◽  
Udo Becker
Keyword(s):  
Optical Properties ◽  
Detailed Analysis ◽  
Computational Methods ◽  
Chemical Bonding ◽  
Electronic Structures ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
First Time

A series of uranyl containing aliphatic dicarboxylate structures is studied using computational methods. Our computational study provides a detailed analysis of these MOFs and explores the effect of linkers on their properties for the first time.

scholarly journals Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes

2015 ◽  
Vol 6 (5) ◽  
pp. 2909-2921 ◽  
Author(s):  
Shengfa Ye ◽  
Genqiang Xue ◽  
Itana Krivokapic ◽  
Taras Petrenko ◽  
Eckhard Bill ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Ab Initio ◽  
Electronic Structures ◽  
Magnetic Circular Dichroism ◽  
Computational Study ◽  
Atom Transfer ◽  
Dinuclear Iron ◽  
Circular Dichroïsm

The electronic structures of mononuclear and dinuclear iron(iv) complexes are studied using magnetic circular dichroism and wavefunction-based ab initio methods, and then correlated with their similar reactivities toward H- and O-atom transfer.

Hydrogen-induced stabilization and tunable electronic structures of penta-silicene: a computational study

2015 ◽  
Vol 3 (43) ◽  
pp. 11341-11348 ◽  
Author(s):  
Yi Ding ◽  
Yanli Wang
Keyword(s):  
Electronic Structures ◽  
Magnetic Semiconductors ◽  
Computational Study ◽  
One Dimensional

Hydrogenation helps to stabilize pentagonal silicene sheets, whose one-dimensional nanoribbons are intriguing bipolar magnetic semiconductors.

A Computational Study on Structures, Stabilities and Electronic Properties of Chloro Silsesquioxanes Si2nO3nCl2n (n=1-5)

2012 ◽  
Vol 190-191 ◽  
pp. 405-408
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Zong Ji Cao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of chloro silsesquioxanes Si2nO3nCl2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the chloro silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.54 to 7.39 eV, imply optimal electronic structures for these molecules.

Solvent and substituent effects on the electronic structures of triazoles: computational study

2011 ◽  
Vol 37 (1) ◽  
pp. 11-17
Author(s):  
Mohamed F. Shibl ◽  
Shabaan A.K. Elroby ◽  
Rifaat H. Hilal
Keyword(s):  
Electronic Structures ◽  
Computational Study ◽  
Substituent Effects
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